Pr3(AlIr)2

Alexandria ALEX

Alex-ID: agm010094261 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula

Pr3(AlIr)2

Alex-ID

agm010094261

Elements

Sites

Space group

Pbcm (#57)

Crystal system

orthorhombic

Volume

661.90

Å³

Cell a

5.8550

Cell b

8.1541

Cell c

13.8640

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(AlIr)2

12.00 · 42.9%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0136

eV/atom

Formation energy

-0.6739

eV/atom

Corrected total energy

-177.1281

Raw total energy

-177.1281

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.6287

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3_13_spg57

Decomposition

PrAlIr Pr5Ir2 Pr2(Al3Ir)3

Computed at

2025-02-26 16:07:32

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010094261).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010094261
data_agm010094261
_cell_length_a     5.85503
_cell_length_b     8.15413
_cell_length_c     13.86399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       661.90428
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.14497 0.10209 0.09830 1.00000
  Pr2 Pr 0.85503 0.89791 0.59830 1.00000
  Pr3 Pr 0.85503 0.60209 0.40170 1.00000
  Pr4 Pr 0.14497 0.39791 0.90170 1.00000
  Pr5 Pr 0.85503 0.89791 0.90170 1.00000
  Pr6 Pr 0.14497 0.10209 0.40170 1.00000
  Pr7 Pr 0.14497 0.39791 0.59830 1.00000
  Pr8 Pr 0.85503 0.60209 0.09830 1.00000
  Pr9 Pr 0.37561 0.74629 0.25000 1.00000
  Pr10 Pr 0.62439 0.25371 0.75000 1.00000
  Pr11 Pr 0.62439 0.24629 0.25000 1.00000
  Pr12 Pr 0.37561 0.75371 0.75000 1.00000
  Al1 Al 0.39117 0.75000 0.00000 1.00000
  Al2 Al 0.60883 0.25000 0.50000 1.00000
  Al3 Al 0.60883 0.25000 0.00000 1.00000
  Al4 Al 0.39117 0.75000 0.50000 1.00000
  Al5 Al 0.85679 0.90046 0.25000 1.00000
  Al6 Al 0.14321 0.09954 0.75000 1.00000
  Al7 Al 0.14321 0.40046 0.25000 1.00000
  Al8 Al 0.85679 0.59954 0.75000 1.00000
  Ir1 Ir 0.64680 0.97097 0.09138 1.00000
  Ir2 Ir 0.35320 0.02903 0.59138 1.00000
  Ir3 Ir 0.35320 0.47097 0.40862 1.00000
  Ir4 Ir 0.64680 0.52903 0.90862 1.00000
  Ir5 Ir 0.35320 0.02903 0.90862 1.00000
  Ir6 Ir 0.64680 0.97097 0.40862 1.00000
  Ir7 Ir 0.64680 0.52903 0.59138 1.00000
  Ir8 Ir 0.35320 0.47097 0.09138 1.00000

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